3-(3-naphthalen-1-yloxypropyl)-7-[2-[4-(3-phenylpropyl)phenyl]ethyl]-1H-indole-2-carboxylic acid

C39H37NO3 — CID 68933208

About 3-(3-naphthalen-1-yloxypropyl)-7-[2-[4-(3-phenylpropyl)phenyl]ethyl]-1H-indole-2-carboxylic acid

3-(3-naphthalen-1-yloxypropyl)-7-[2-[4-(3-phenylpropyl)phenyl]ethyl]-1H-indole-2-carboxylic acid (PubChem CID 68933208) has the molecular formula C39H37NO3 and a molecular weight of 567.73 g/mol. Its IUPAC name is 3-(3-naphthalen-1-yloxypropyl)-7-[2-[4-(3-phenylpropyl)phenyl]ethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(3-naphthalen-1-yloxypropyl)-7-[2-[4-(3-phenylpropyl)phenyl]ethyl]-1H-indole-2-carboxylic acid
• PubChem CID: 68933208
• Molecular Formula: C39H37NO3
• Molecular Weight: 567.73 g/mol
• Exact Mass: 567.28
• IUPAC Name: 3-(3-naphthalen-1-yloxypropyl)-7-[2-[4-(3-phenylpropyl)phenyl]ethyl]-1H-indole-2-carboxylic acid
• SMILES: O=C(O)c1[nH]c2c(CCc3ccc(CCCc4ccccc4)cc3)cccc2c1CCCOc1cccc2ccccc12
• InChI: InChI=1S/C39H37NO3/c41-39(42)38-35(19-9-27-43-36-20-8-15-31-14-4-5-17-33(31)36)34-18-7-16-32(37(34)40-38)26-25-30-23-21-29(22-24-30)13-6-12-28-10-2-1-3-11-28/h1-5,7-8,10-11,14-18,20-24,40H,6,9,12-13,19,25-27H2,(H,41,42)
• InChIKey: DGDKRDBLEQNTCH-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 62.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-naphthalen-1-yloxypropyl)-7-[2-[4-(3-phenylpropyl)phenyl]ethyl]-1H-indole-2-carboxylic acid?

The IUPAC name of 3-(3-naphthalen-1-yloxypropyl)-7-[2-[4-(3-phenylpropyl)phenyl]ethyl]-1H-indole-2-carboxylic acid (CID 68933208) is 3-(3-naphthalen-1-yloxypropyl)-7-[2-[4-(3-phenylpropyl)phenyl]ethyl]-1H-indole-2-carboxylic acid.

What is the SMILES notation for 3-(3-naphthalen-1-yloxypropyl)-7-[2-[4-(3-phenylpropyl)phenyl]ethyl]-1H-indole-2-carboxylic acid?

The canonical SMILES for 3-(3-naphthalen-1-yloxypropyl)-7-[2-[4-(3-phenylpropyl)phenyl]ethyl]-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2c(CCc3ccc(CCCc4ccccc4)cc3)cccc2c1CCCOc1cccc2ccccc12.

What is the InChIKey of 3-(3-naphthalen-1-yloxypropyl)-7-[2-[4-(3-phenylpropyl)phenyl]ethyl]-1H-indole-2-carboxylic acid?

The InChIKey is DGDKRDBLEQNTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37NO3/c41-39(42)38-35(19-9-27-43-36-20-8-15-31-14-4-5-17-33(31)36)34-18-7-16-32(37(34)40-38)26-25-30-23-21-29(22-24-30)13-6-12-28-10-2-1-3-11-28/h1-5,7-8,10-11,14-18,20-24,40H,6,9,12-13,19,25-27H2,(H,41,42).

What are the key properties of 3-(3-naphthalen-1-yloxypropyl)-7-[2-[4-(3-phenylpropyl)phenyl]ethyl]-1H-indole-2-carboxylic acid?

3-(3-naphthalen-1-yloxypropyl)-7-[2-[4-(3-phenylpropyl)phenyl]ethyl]-1H-indole-2-carboxylic acid has a molecular weight of 567.73 g/mol, XLogP of 8.99, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-naphthalen-1-yloxypropyl)-7-[2-[4-(3-phenylpropyl)phenyl]ethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 68933208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).